NIST 07061516403D 1 1.00000 -424.20536 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 7.0452 4.2607 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 3.0346 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 1.9086 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 0.9385 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 1.8243 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 -0.0829 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.1528 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 0.8029 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 0.7278 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 1.5042 -1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 5.0546 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 4.6647 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 3.9982 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9779 2.6744 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 3.3373 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 0.9845 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 2.5469 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -0.8228 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -0.9454 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -0.1191 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 5 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-06 > 34246-54-3 > B3LYP/6-31G* > 3.3290 debye > -424.205359958 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.4587 0.3243 124.4937 5.6079 130.0554 0.0519 175.6563 4.7462 236.9694 1.7600 242.4181 4.3966 315.6398 0.0756 368.2337 1.6027 450.1524 0.8797 451.9925 3.0112 517.8685 0.3061 597.0118 0.9480 662.4753 23.6500 710.4824 12.8528 746.2986 22.1590 798.3430 1.5534 809.9914 23.5672 928.1425 0.4282 929.9336 7.9029 939.3974 5.1527 984.8348 0.0203 999.5683 3.8438 1017.6659 0.1055 1034.1983 0.1797 1083.5263 2.8121 1095.4402 7.6653 1133.6522 3.2768 1172.7828 49.9303 1202.2293 0.2897 1267.8757 44.2704 1284.7490 0.0879 1340.1091 15.6585 1372.2201 3.5115 1373.0674 6.0932 1436.9462 4.2859 1440.4318 11.4493 1492.1866 13.5453 1517.1604 0.9202 1526.3828 8.3060 1531.5649 5.0270 1538.6081 4.6679 1644.8812 4.2539 1658.5444 29.4738 1799.3542 227.5132 2907.2860 148.7339 3046.9159 25.0376 3049.7388 32.8783 3082.2396 7.2017 3120.2073 41.5658 3123.3650 33.2860 3176.4605 2.1879 3182.8719 16.2667 3200.5829 4.8505 3205.0343 21.1086 > 2.08741 GHz 0.93237 GHz 0.68022 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$